dimethyl 5-[[2-(3-methyl-5-nitropyrazol-1-yl)acetyl]amino]benzene-1,3-dicarboxylate

C16H16N4O7 — CID 19530422

IUPACdimethyl 5-[[2-(3-methyl-5-nitropyrazol-1-yl)acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)Cn2nc(C)cc2[N+](=O)[O-])cc(C(=O)OC)c1
InChIInChI=1S/C16H16N4O7/c1-9-4-14(20(24)25)19(18-9)8-13(21)17-12-6-10(15(22)26-2)5-11(7-12)16(23)27-3/h4-7H,8H2,1-3H3,(H,17,21)
InChIKeyJDWWULUDRMIHGD-UHFFFAOYSA-N
MW376.33 g/mol
LogP1.31
Rot. Bonds6

About dimethyl 5-[[2-(3-methyl-5-nitropyrazol-1-yl)acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-(3-methyl-5-nitropyrazol-1-yl)acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 19530422) has the molecular formula C16H16N4O7 and a molecular weight of 376.33 g/mol. Its IUPAC name is dimethyl 5-[[2-(3-methyl-5-nitropyrazol-1-yl)acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-(3-methyl-5-nitropyrazol-1-yl)acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID19530422
Molecular FormulaC16H16N4O7
Molecular Weight376.33 g/mol
Exact Mass376.10
IUPAC Namedimethyl 5-[[2-(3-methyl-5-nitropyrazol-1-yl)acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)Cn2nc(C)cc2[N+](=O)[O-])cc(C(=O)OC)c1
InChIInChI=1S/C16H16N4O7/c1-9-4-14(20(24)25)19(18-9)8-13(21)17-12-6-10(15(22)26-2)5-11(7-12)16(23)27-3/h4-7H,8H2,1-3H3,(H,17,21)
InChIKeyJDWWULUDRMIHGD-UHFFFAOYSA-N
XLogP1.31
TPSA142.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dimethyl 5-[[2-(3-methyl-5-nitropyrazol-1-yl)acetyl]amino]benzene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-methyl-3,5-dinitrophenyl)-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19530615
dimethyl 5-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 19521769
N-[1-(ethoxymethyl)pyrazol-4-yl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19530708
N-(4-cyano-1-methylpyrazol-5-yl)-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19530683
N-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19530659
dimethyl 5-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 19530124
dimethyl 5-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]benzene-1,3-dicarboxylate
CID 19567985
N-[4-(difluoromethoxy)-2-methylphenyl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19530598
2-(3-methyl-5-nitropyrazol-1-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 19530453
N-[3-(diethylamino)propyl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19530701
2-(3-methyl-5-nitropyrazol-1-yl)-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]acetamide
CID 19530524
N-(4-cyano-1-phenylpyrazol-5-yl)-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19530657

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-(3-methyl-5-nitropyrazol-1-yl)acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-(3-methyl-5-nitropyrazol-1-yl)acetyl]amino]benzene-1,3-dicarboxylate (CID 19530422) is dimethyl 5-[[2-(3-methyl-5-nitropyrazol-1-yl)acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-(3-methyl-5-nitropyrazol-1-yl)acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-(3-methyl-5-nitropyrazol-1-yl)acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)Cn2nc(C)cc2[N+](=O)[O-])cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-(3-methyl-5-nitropyrazol-1-yl)acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is JDWWULUDRMIHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O7/c1-9-4-14(20(24)25)19(18-9)8-13(21)17-12-6-10(15(22)26-2)5-11(7-12)16(23)27-3/h4-7H,8H2,1-3H3,(H,17,21).
What are the key properties of dimethyl 5-[[2-(3-methyl-5-nitropyrazol-1-yl)acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-(3-methyl-5-nitropyrazol-1-yl)acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 376.33 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-(3-methyl-5-nitropyrazol-1-yl)acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 19530422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).